Information card for entry 1556770

Structure parameters

• Formula: C12 H13 N O6
• Calculated formula: C12 H13 N O6
• SMILES: C(=O)(c1cc(cc(c1)O)O)O.C1(=O)CCCC(=O)N1
• Title of publication: Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.
• Authors of publication: Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: Pt 3
• Pages of publication: 341 - 351
• a: 6.6761 ± 0.0003 Å
• b: 9.1128 ± 0.0004 Å
• c: 10.9447 ± 0.0004 Å
• α: 93.397 ± 0.003°
• β: 107.694 ± 0.003°
• γ: 108.173 ± 0.004°
• Cell volume: 593.92 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No